Hahn J R, Jeong Hojin, Jeong Sukmin
Department of Chemistry, Chonbuk National University, Jeonju 561-756, Korea.
J Chem Phys. 2005 Dec 22;123(24):244702. doi: 10.1063/1.2136871.
In the first ever attempt to study the adsorption of organic molecules on high-index Si surfaces, we investigated the adsorption of benzene on Si(5 5 12)-(2x1) by using variable-low-temperature scanning tunneling microscopy and density-functional theory (DFT) calculations. Several distinct adsorption structures of the benzene molecule were found. In one structure, the benzene molecule binds to two adatoms between the dimers of D3 and D2 units in a tilted butterfly configuration. This structure is produced by the formation of di-sigma bonds with the substrate and of two C[Double Bond]C double bonds in the benzene molecule. In another structure, the molecule adsorbs on honeycomb chains with a low adsorption energy because of strain effects. Our DFT calculations predict that the adsorption energies of benzene are 1.03-1.20 eV on the adatoms and 0.22 eV on the honeycomb chains.
在首次研究有机分子在高指数硅表面吸附的尝试中，我们通过使用可变低温扫描隧道显微镜和密度泛函理论（DFT）计算，研究了苯在Si(5 5 12)-(2x1)上的吸附。发现了苯分子的几种不同吸附结构。在一种结构中，苯分子以倾斜的蝴蝶构型与D3和D2单元二聚体之间的两个吸附原子结合。这种结构是由与衬底形成双σ键以及苯分子中两个C[双键]C双键而产生的。在另一种结构中，由于应变效应，分子以低吸附能吸附在蜂窝链上。我们的DFT计算预测，苯在吸附原子上的吸附能为1.03 - 1.20 eV，在蜂窝链上为0.22 eV。
